(2R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)acetonitrile

C20H27NO12 — CID 162931466

IUPAC(2R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)acetonitrile
SMILESN#C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)c1ccc(O)cc1
InChIInChI=1S/C20H27NO12/c21-5-10(8-1-3-9(24)4-2-8)30-20-17(29)18(14(26)12(7-23)32-20)33-19-16(28)15(27)13(25)11(6-22)31-19/h1-4,10-20,22-29H,6-7H2/t10-,11+,12+,13+,14+,15-,16+,17+,18-,19-,20+/m0/s1
InChIKeyISXAZEDCLUFTLP-RPBWYTPFSA-N
MW473.43 g/mol
LogP-3.40
Rot. Bonds7

About (2R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)acetonitrile

(2R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)acetonitrile (PubChem CID 162931466) has the molecular formula C20H27NO12 and a molecular weight of 473.43 g/mol. Its IUPAC name is (2R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)acetonitrile.

Molecular Properties

Compound Name(2R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)acetonitrile
PubChem CID162931466
Molecular FormulaC20H27NO12
Molecular Weight473.43 g/mol
Exact Mass473.15
IUPAC Name(2R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)acetonitrile
SMILESN#C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)c1ccc(O)cc1
InChIInChI=1S/C20H27NO12/c21-5-10(8-1-3-9(24)4-2-8)30-20-17(29)18(14(26)12(7-23)32-20)33-19-16(28)15(27)13(25)11(6-22)31-19/h1-4,10-20,22-29H,6-7H2/t10-,11+,12+,13+,14+,15-,16+,17+,18-,19-,20+/m0/s1
InChIKeyISXAZEDCLUFTLP-RPBWYTPFSA-N
XLogP-3.40
TPSA222.55 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500473.43
LogP ≤ 5-3.40
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze (2R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)acetonitrile with MolForge

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Related Compounds

2-phenyl-2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile
CID 22297185
(2S)-2-phenyl-2-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile
CID 163003807
(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 154452066
(2S,3S,4S,5R,6S)-2-[(1R,2R)-1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162848590
(2S,3R,4S,5S,6R)-2-[(1S,2R)-1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162848592
(2S,3R,4S,5S,6R)-2-[(1R,2R)-1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162848591
2-[1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 75614524
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]oxane-3,4,5-triol
CID 24814098
(2S,3R,4R,5R)-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 171126305
(2S,3R,4R,5R)-4-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 156614731
(3R,4R)-4-[(4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 123896129
(1S,2R,4R,5S)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
CID 162937469

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)acetonitrile?
The IUPAC name of (2R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)acetonitrile (CID 162931466) is (2R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)acetonitrile.
What is the SMILES notation for (2R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)acetonitrile?
The canonical SMILES for (2R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)acetonitrile is N#C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)c1ccc(O)cc1.
What is the InChIKey of (2R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)acetonitrile?
The InChIKey is ISXAZEDCLUFTLP-RPBWYTPFSA-N. The full InChI is InChI=1S/C20H27NO12/c21-5-10(8-1-3-9(24)4-2-8)30-20-17(29)18(14(26)12(7-23)32-20)33-19-16(28)15(27)13(25)11(6-22)31-19/h1-4,10-20,22-29H,6-7H2/t10-,11+,12+,13+,14+,15-,16+,17+,18-,19-,20+/m0/s1.
What are the key properties of (2R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)acetonitrile?
(2R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)acetonitrile has a molecular weight of 473.43 g/mol, XLogP of -3.40, 7 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)acetonitrile is sourced from PubChem (CID 162931466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).